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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Leitherer, Susanne | |
| dc.date.accessioned | 2025-11-07T12:23:28Z | - |
| dc.date.available | 2025-11-07T12:22:29.120184Z | |
| dc.date.available | 2025-11-07T12:23:28Z | - |
| dc.date.created | 2025-11-07T12:22:29.120184Z | |
| dc.date.issued | 2025-11-07T12:22:29.120184Z | |
| dc.identifier.uri | https://iochembd.chem.ku.dk/browse/handle/100/349 | - |
| dc.description.abstract | Diphenalenyl singlet structure | |
| dc.publisher | University of Copenhagen | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-9-16 | - |
| dc.rights | CC BY 4.0 (c) University of Copenhagen, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | Diphenalenyl | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | UPBE1PBE | |
| cml.basisset | DEF2TZVP | |
| cml.multiplicity | 1 | |
| cml.spintype | Unrestricted | |
| cml.shelltype | open | |
| cml.charge | 0 | |
| cml.energy.value | -999.582248761 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C26H16 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | MCsrPDFT-NonKekule - DOI: 10.19061/iochem-bd-9-16 | |
Please use this identifier to cite or link to this item:
https://iochembd.chem.ku.dk/browse/handle/100/349
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